N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide

C28H30N4O2 — CID 78108714

IUPACN-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C28H30N4O2/c1-20(2)18-26(28(34)32(4)31(3)19-29)30-27(33)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-17,20,26H,18H2,1-4H3,(H,30,33)
InChIKeyJYENMVFPTGSLJU-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.95
Rot. Bonds8

About N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide

N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide (PubChem CID 78108714) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide.

Molecular Properties

Compound NameN-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
PubChem CID78108714
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C28H30N4O2/c1-20(2)18-26(28(34)32(4)31(3)19-29)30-27(33)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-17,20,26H,18H2,1-4H3,(H,30,33)
InChIKeyJYENMVFPTGSLJU-UHFFFAOYSA-N
XLogP4.95
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide?
The IUPAC name of N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide (CID 78108714) is N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide.
What is the SMILES notation for N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide?
The canonical SMILES for N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide is CC(C)CC(NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N(C)N(C)C#N.
What is the InChIKey of N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide?
The InChIKey is JYENMVFPTGSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20(2)18-26(28(34)32(4)31(3)19-29)30-27(33)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-17,20,26H,18H2,1-4H3,(H,30,33).
What are the key properties of N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide?
N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide is sourced from PubChem (CID 78108714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).